从统计角度解析图神经网络泛化能力,提供三类理论分析框架。
Different Statistical Perspectives for Understanding Generalisation in Graph Neural Networks
- 基于学习理论,用假设类复杂度和图同构测试分析泛化
- 通过无限参数或无限图规模近似,引入高斯过程等工具研究稳定性
- 在随机图模型中推导非渐近误差率,适合理论研究者参考
图神经网络(GNN)是当前处理图结构数据最流行的方法,广泛应用于社交网络分析、药物发现等领域。然而,对其性能的数学理解仍有限。本文探讨了研究GNN统计泛化的三类主要视角:第一类基于学习理论,依赖统一收敛界和特定GNN架构的假设类复杂度,结合图同构测试分析表达能力;第二类通过分析无限参数或无限图规模的渐近行为,将GNN近似为高斯过程、神经正切核或图函数神经网络算子,以研究训练后GNN的泛化与稳定性;第三类在随机图模型(如上下文随机块模型)下,利用高维统计工具推导非渐近误差率。文中总结关键理论成果,并讨论各视角的局限与开放问题。
原文摘要 · Abstract (English)
Graph Neural Networks (GNN) are currently the most popular approach for learning and prediction on graph-structured data and are deployed in various fields, from social network analysis to drug discovery. However, there is limited mathematical understanding of the performance of GNNs. We discuss the various perspectives used to study statistical generalisation in GNNs. We identify three broad frameworks. The first approach, rooted in learning theory, relies on uniform convergence bounds and the complexity of the hypothesis class of specific GNN architectures. This approach also builds on the expressivity of GNNs, typically studied through the lens of graph isomorphism tests. The second principle is to simplify the neural architecture by analysing GNNs under the asymptotics of infinitely many parameters or infinite graph size. This approach approximates GNNs using Gaussian processes, neural tangent kernels or graphon neural network operators, which allow studying the generalisation or stability of trained GNNs. The third framework studies GNNs under random graph models, often the contextual stochastic block model, and derives non-asymptotic error rates using tools from high-dimensional statistics. We highlight some key theoretical results and discuss a few limitations and open research questions for each perspective.
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